GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a_VDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319091
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H20N2O21V6
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -7824.88858650 Eh

Energy Value Units
HF -7824.8885865 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0001 -0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.8386 -333.1007 -336.5147 9.9932 1.5626 0.2613

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